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A generalized force-modified potential energy surface for mechanochemical simulations

The Journal of chemical physics, 2015-10, Vol.143 (13), p.134109-134109

2015

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An efficient approach to ab initio Monte Carlo simulation

The Journal of chemical physics, 2014-01, Vol.140 (3), p.034106-034106

2014

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Reactive Monte Carlo sampling with an ab initio potential

The Journal of chemical physics, 2016-05, Vol.144 (17)

2016

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Reactive Monte Carlo sampling with an ab initio potential

The Journal of chemical physics, 2016-05, Vol.144 (17), p.174109-174109

2016

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A generalized force-modified potential energy surface for mechanochemical simulations

The Journal of chemical physics, 2015-10, Vol.143 (13)

2015

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First Principles Dynamics and Minimum Energy Pathways for Mechanochemical Ring Opening of Cyclobutene

Journal of the American Chemical Society, 2009-05, Vol.131 (18), p.6377-6379

2009

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The First Row Anomaly and Recoupled Pair Bonding in the Halides of the Late p‑Block Elements

Accounts of chemical research, 2013-02, Vol.46 (2), p.359-368

2013

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Theoretical Studies of the Excited Doublet States of SF and SCl and Singlet States of SF 2 , SFCl, and SCl 2

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-02, Vol.116 (6), p.1655-1662

2012

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Bonding in PF2Cl, PF3Cl, and PF4Cl: insight into isomerism and apicophilicity from ab initio calculations and the recoupled pair bonding model

Theoretical chemistry accounts, 2014-02, Vol.133 (2), Article 1428

2014

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Bonding in SCln (n = 1-6): a quantum chemical study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-05, Vol.115 (18), p.4757-4764

2011

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Insights into the Unusual Barrierless Reaction between Two Closed Shell Molecules, (CH 3 ) 2 S + F 2 , and Its H 2 S + F 2 Analogue: Role of Recoupled Pair Bonding

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-05, Vol.116 (21), p.5247-5255

2012

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Insights into the Unusual Barrierless Reaction between Two Closed Shell Molecules, (CH sub(3)) sub(2)S + F sub(2), and Its H sub(2)S + F sub(2) Analogue: Role of Recoupled Pair Bonding

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-05, Vol.116 (21), p.5247-5255-5247-5255

2012

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Theoretical Studies of the Excited Doublet States of SF and SCl and Singlet States of SF2, SFCl, and SCl2

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-02, Vol.116 (6), p.1655-1662

2012

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Theoretical Studies of the Excited Doublet States of SF and SCl and Singlet States of SF sub(2), SFCl, and SCl sub(2)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-02, Vol.116 (6), p.1655-1662-1655-1662

2012

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Bonding and Isomerism in SF n −1 Cl ( n = 1−6): A Quantum Chemical Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-01, Vol.115 (3), p.329-341

2011

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Insights into the Unusual Barrierless Reaction between Two Closed Shell Molecules, (CH3)2S + F2, and Its H2S + F2 Analogue: Role of Recoupled Pair Bonding

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-05, Vol.116 (21), p.5247-5255

2012

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Bonding in SCl n (n = 1−6): A Quantum Chemical Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-05, Vol.115 (18), p.4757-4764

2011

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Bonding and isomerism in SF(n-1)Cl (n = 1-6): a quantum chemical study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-01, Vol.115 (3), p.329-341

2011

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Optimization of Semiempirical Quantum Chemistry Methods via Multiobjective Genetic Algorithms: Accurate Photodynamics for Larger Molecules and Longer Time Scales

Materials and manufacturing processes, 2007-06, Vol.22 (5), p.553-561

2007

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Bonding and Isomerism in SF n−1Cl (n = 1−6): A Quantum Chemical Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-01, Vol.115 (3), p.329-341

2011

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Multiobjective genetic algorithms for multiscaling excited state direct dynamics in photochemistry

Genetic And Evolutionary Computation Conference: Proceedings of the 8th annual conference on Genetic and evolutionary computation; 08-12 July 2006, 2006, p.1745-1752

2006

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A generalized force-modified potential energy surface for mechanochemical simulations

An efficient approach to ab initio Monte Carlo simulation

Reactive Monte Carlo sampling with an ab initio potential

Reactive Monte Carlo sampling with an ab initio potential

A generalized force-modified potential energy surface for mechanochemical simulations

First Principles Dynamics and Minimum Energy Pathways for Mechanochemical Ring Opening of Cyclobutene

The First Row Anomaly and Recoupled Pair Bonding in the Halides of the Late p‑Block Elements

Theoretical Studies of the Excited Doublet States of SF and SCl and Singlet States of SF 2 , SFCl, and SCl 2

Bonding in PF2Cl, PF3Cl, and PF4Cl: insight into isomerism and apicophilicity from ab initio calculations and the recoupled pair bonding model

Bonding in SCln (n = 1-6): a quantum chemical study

Insights into the Unusual Barrierless Reaction between Two Closed Shell Molecules, (CH 3 ) 2 S + F 2 , and Its H 2 S + F 2 Analogue: Role of Recoupled Pair Bonding

Insights into the Unusual Barrierless Reaction between Two Closed Shell Molecules, (CH sub(3)) sub(2)S + F sub(2), and Its H sub(2)S + F sub(2) Analogue: Role of Recoupled Pair Bonding

Theoretical Studies of the Excited Doublet States of SF and SCl and Singlet States of SF2, SFCl, and SCl2

Theoretical Studies of the Excited Doublet States of SF and SCl and Singlet States of SF sub(2), SFCl, and SCl sub(2)

Bonding and Isomerism in SF n −1 Cl ( n = 1−6): A Quantum Chemical Study

Insights into the Unusual Barrierless Reaction between Two Closed Shell Molecules, (CH3)2S + F2, and Its H2S + F2 Analogue: Role of Recoupled Pair Bonding

Bonding in SCl n (n = 1−6): A Quantum Chemical Study

Bonding and isomerism in SF(n-1)Cl (n = 1-6): a quantum chemical study

Optimization of Semiempirical Quantum Chemistry Methods via Multiobjective Genetic Algorithms: Accurate Photodynamics for Larger Molecules and Longer Time Scales

Bonding and Isomerism in SF n−1Cl (n = 1−6): A Quantum Chemical Study

Multiobjective genetic algorithms for multiscaling excited state direct dynamics in photochemistry

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